GENERAL INFO

Title: 000100944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -660.248845759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5055 0.7208 1.6862 2.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2732 -96.9060 -99.4209 3.9498 5.3226 -2.0423

JOB |

Energies

Energy Value Units
SCF Done: -660.248880511 Eh
Zero-point correction 0.348894 Eh
Thermal correction to Energy 0.367631 Eh
Thermal correction to Enthalpy 0.368576 Eh
Thermal correction to Gibbs Free Energy 0.302839 Eh
Sum of electronic and zero-point Energies -659.899987 Eh
Sum of electronic and thermal Energies -659.881249 Eh
Sum of electronic and thermal Enthalpies -659.880305 Eh
Sum of electronic and thermal Free Energies -659.946042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4953 0.6399 -1.7275 2.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3164 -96.6052 -99.7438 -3.6529 5.5388 1.8830

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